rac-(2S)-2-(3-(3-((S)-2-(benzyloxycarbonylamino)-3-(1H-indol-3-yl)propanamido)-2-oxocyclohexyl)propanamido)-3-(1H-indol-3-yl)propanoic acid

ID: ALA4526664

PubChem CID: 155544416

Max Phase: Preclinical

Molecular Formula: C39H41N5O7

Molecular Weight: 691.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCC1CCCC(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)C1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C39H41N5O7/c45-35(42-34(38(48)49)20-27-22-41-31-15-7-5-13-29(27)31)18-17-25-11-8-16-32(36(25)46)43-37(47)33(19-26-21-40-30-14-6-4-12-28(26)30)44-39(50)51-23-24-9-2-1-3-10-24/h1-7,9-10,12-15,21-22,25,32-34,40-41H,8,11,16-20,23H2,(H,42,45)(H,43,47)(H,44,50)(H,48,49)/t25?,32?,33-,34-/m0/s1

Standard InChI Key:  ISIFFAWUROEFAE-PONIITDGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4526664

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 691.79

Molecular Weight (Monoisotopic): 691.3006

AlogP: 4.93

#Rotatable Bonds: 14

Polar Surface Area: 182.48

Molecular Species: ACID

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.94

CX Basic pKa: ┄

CX LogP: 5.22

CX LogD: 2.03

Aromatic Rings: 5

Heavy Atoms: 51

QED Weighted: 0.10

Np Likeness Score: -0.11

References

1. Steinmetzer T, Pilgram O, Wenzel BM, Wiedemeyer SJA..  (2020)  Fibrinolysis Inhibitors: Potential Drugs for the Treatment and Prevention of Bleeding.,  63  (4): [PMID:31658420] [10.1021/acs.jmedchem.9b01060]

Source

Source(1):

• Scientific Literature